4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one

C16H20N2O2 — CID 135483751

IUPAC4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H20N2O2/c1-3-4-10-20-16-17-14(12(2)15(19)18-16)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,17,18,19)
InChIKeyWNVWOPZHKABXBL-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.85
Rot. Bonds6

About 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one

4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one (PubChem CID 135483751) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one
PubChem CID135483751
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H20N2O2/c1-3-4-10-20-16-17-14(12(2)15(19)18-16)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,17,18,19)
InChIKeyWNVWOPZHKABXBL-UHFFFAOYSA-N
XLogP2.85
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one (CID 135483751) is 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one is CCCCOc1nc(Cc2ccccc2)c(C)c(=O)[nH]1.
What is the InChIKey of 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one?
The InChIKey is WNVWOPZHKABXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-4-10-20-16-17-14(12(2)15(19)18-16)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,17,18,19).
What are the key properties of 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one?
4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one has a molecular weight of 272.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135483751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).